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Molecule
Heptyl Carbonochloridate
CAS: 33758-34-8 · C8H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33758-34-8
- Molecular Formula
- C8H15ClO2
- Molecular Mass
- 178.66 g/mol
Identifiers
CAS Registry Number
33758-34-8
SMILES
CCCCCCCOC(=O)Cl
InChI Key
SATRZZYUXUGZIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3
Names and Synonyms
- Heptyl Carbonochloridate Synonym
- Carbonochloridic acid, heptyl ester Synonym
- Formic acid, chloro-, heptyl ester Synonym
- Heptyl carbonochloridate Synonym
- Heptyl chloroformate Synonym
- n-Heptyl chloroformate Synonym
- 1-Heptyl chloroformate Synonym
- Heptyl chlorocarbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.66 g/mol | CAS Common Chemistry |
| 178.659 g/mol | RDKit | |
| 178.656 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SATRZZYUXUGZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptyl carbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.332200000000002 | RDKit |
| 3.3322 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 45.96000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 178.0760574 g/mol | RDKit |
| Boiling Point | 60-62 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 178.66 g/mol. Edit any field — others recompute live.
